Modeling of hole transport across grain boundaries in organic semiconductors for mesoscale simulations

摘要: Mesoscale carrier transport simulations for organic semiconductors with heterogeneous polycrystalline structures are very challenging because the charge transfer rates across grain boundaries unknown. To overcome this difficulty, we studied process of hole pentacene using large-scale quantum mechanics calculations. In paper, propose a simplified model determining rates, which were found to be reduced considerably by barriers that generated near boundaries. By model, mesoscale simulations, such as kinetic Monte Carlo method, can applied structures.